Multisite occupation of divalent dopants in barium and strontium titanates

Abstract

Based on recent experimental and theoretical proofs of calcium multisite occupation in barium titanate, we investigated a mixed incorporation mechanism for divalent dopants in barium and strontium titanates (BaTiO 3 and SrTiO 3 ). Our present theoretical results demonstrated the multisite occupation of divalent dopants in both perovskite structures. We determined the dependences of the solution, binding energies, and final solution energies with respect to the ionic radii of the dopants. Calculated results obtained based on classical simulations showed that the divalent dopants can occupy both A-and Ti-cation sites in ATiO 3 perovskite structures. Such a multisite occupation has direct implications for other experimental findings regarding BaTiO 3 , such as nonstabilization of the tetragonal phase, shifts in the Curie temperature, intensification of the diffuse phase transition, and shifts in the absorption of ultraviolet light to the visible range in photocatalytic applications related to solar cells for producing energy.

Influences of cetyltrimethyl ammonium bromide template on photocatalytic degradation of ofloxacin on porous La2Ti2O7

“…Titanates in pyrochloro and perovskite structure have also aroused special attention [22][23][24][25][26]. Strontium titanate and barium titanate were reported to be the photocatalysts for both hydrogen evolution and pollutants degradation [27][28][29]. We reported the enhanced activity of Gd 2 Ti 2 O 7 after supporting on HZSM-5 zeolite for the purpose of ofloxacin degradation [30].…”